N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide

C37H40ClFN6O4S — CID 22294074

IUPACN-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCn1cc(Cc2cn(CC(=O)N(CCN(CCO)CCO)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C37H40ClFN6O4S/c1-42-22-29(21-40-42)20-32-24-45(37(41-36(32)49)50-26-28-4-12-34(39)13-5-28)25-35(48)44(15-14-43(16-18-46)17-19-47)23-27-2-6-30(7-3-27)31-8-10-33(38)11-9-31/h2-13,21-22,24,46-47H,14-20,23,25-26H2,1H3
InChIKeyRAGXHIOOJLIKBZ-UHFFFAOYSA-N
MW719.28 g/mol
LogP4.63
Rot. Bonds17

About N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide

N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide (PubChem CID 22294074) has the molecular formula C37H40ClFN6O4S and a molecular weight of 719.28 g/mol. Its IUPAC name is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
PubChem CID22294074
Molecular FormulaC37H40ClFN6O4S
Molecular Weight719.28 g/mol
Exact Mass718.25
IUPAC NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
SMILESCn1cc(Cc2cn(CC(=O)N(CCN(CCO)CCO)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C37H40ClFN6O4S/c1-42-22-29(21-40-42)20-32-24-45(37(41-36(32)49)50-26-28-4-12-34(39)13-5-28)25-35(48)44(15-14-43(16-18-46)17-19-47)23-27-2-6-30(7-3-27)31-8-10-33(38)11-9-31/h2-13,21-22,24,46-47H,14-20,23,25-26H2,1H3
InChIKeyRAGXHIOOJLIKBZ-UHFFFAOYSA-N
XLogP4.63
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.28
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide with MolForge

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Related Compounds

SB-435495
CID 10417440
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-methylacetamide
CID 9808838
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 9831072
N-Methyl-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5-(1-methyl-1H-pyrazole-4-ylmethyl)-1,4-dihydropyrimidine-1-acetamide
CID 9917325
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 9961700
N-(2-Piperidinoethyl)-N-[4'-(trifluoromethyl)-4-biphenylylmethyl][2-(4-fluorobenzylthio)-4-oxo-5-(1-methyl-1H-pyrazole-4-ylmethyl)-1,4-dihydropyrimidine-1-yl]acetamide
CID 10055750
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-morpholin-4-yl-2-oxoethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 21936103
N-Dimethylcarbamoylmethyl-2-[2-(4-fluoro-benzylsulfanyl)-5-(1-methyl-1H-pyrazol-4-ylmethyl)-4-oxo-4H-pyrimidin-1-yl]-N-(4''-trifluoromethyl-biphenyl-4-ylmethyl)-acetamide
CID 21936140
N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 21936319
[2-(4-Fluorobenzylthio)-4-oxo-5-(1-methyl-1H-pyrazole-4-ylmethyl)-1,4-dihydropyrimidine-1-ylacetyl[4'-(trifluoromethyl)-4-biphenylylmethyl]amino]acetic acid
CID 23395723
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 23395729
N-[2-(Dimethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl][2-(4-fluorobenzylthio)-4-oxo-5-(1-methyl-1H-pyrazole-4-ylmethyl)-1,4-dihydropyrimidine-1-yl]acetamide
CID 23395772

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide (CID 22294074) is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide is Cn1cc(Cc2cn(CC(=O)N(CCN(CCO)CCO)Cc3ccc(-c4ccc(Cl)cc4)cc3)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
The InChIKey is RAGXHIOOJLIKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN6O4S/c1-42-22-29(21-40-42)20-32-24-45(37(41-36(32)49)50-26-28-4-12-34(39)13-5-28)25-35(48)44(15-14-43(16-18-46)17-19-47)23-27-2-6-30(7-3-27)31-8-10-33(38)11-9-31/h2-13,21-22,24,46-47H,14-20,23,25-26H2,1H3.
What are the key properties of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide?
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 719.28 g/mol, XLogP of 4.63, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 22294074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).